D445-1187 Screening compound: (4aR,7aS)-4-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

D445-1187 Screening compound: (4aR,7aS)-4-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione
D445-1187 Screening compound: (4aR,7aS)-4-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-1187
(4aR,7aS)-4-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D445-1187

Molecular Formula

C18H27N3O4S (C18 H27 N3 O4 S)

Compound Name

(4aR,7aS)-4-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

IUPAC name

(4aR7aS)-4-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-octahydro-6lambda6-thieno[34-b]pyrazine-266-trione

SMILES

CCOc(cc1)ccc1N([C@@H](CS(C1)(=O)=O)[C@@H]1N(CCN(C)C)C1)C1=O

InChI

InChI=1S/C18H27N3O4S/c1-4-25-15-7-5-14(6-8-15)21-17-13-26(23,24)12-16(17)20(11-18(21)22)10-9-19(2)3/h5-8,16-17H,4,9-13H2,1-3H3/t16-,17+/m0/s1

InChI Key

LZIIQOFLLWSFIH-DLBZAZTESA-N

MDL Number (MFCD)

MFCD10465113

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.008

Distribution Coefficient, logD

-0.453

Water Solubility, LogSw

-2.03

Polar Surface Area

58.158

Acid Dissociation Constant (pKa)

19.35

Base Dissociation Constant (pKb)

7.65

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.10

D445-1187 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Targeted Diversity Library (40567 compounds)

Epigenetics Focused Set (26518 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
  • Mimetics
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with D445-1187 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-1187?
Check Price and Availability of D445-1187, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D445-1187 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-1187
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-1187
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of D445-1187 available by request